Information card for entry 4130819

Structure parameters

• Formula: C17 H17 Br N4 O2
• Calculated formula: C17 H16 Br N4 O2
• SMILES: Brc1ccc(COC(=O)N[C@@H]2NN(c3ncccc3)CC=C2)cc1
• Title of publication: Molecular Design of a Chiral Brønsted Acid with Two Different Acidic Sites: Regio-, Diastereo-, and Enantioselective Hetero-Diels-Alder Reaction of Azopyridinecarboxylate with Amidodienes Catalyzed by Chiral Carboxylic Acid-Monophosphoric Acid.
• Authors of publication: Momiyama, Norie; Tabuse, Hideaki; Noda, Hirofumi; Yamanaka, Masahiro; Fujinami, Takeshi; Yamanishi, Katsunori; Izumiseki, Atsuto; Funayama, Kosuke; Egawa, Fuyuki; Okada, Shino; Adachi, Hiroaki; Terada, Masahiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11353 - 11359
• a: 10.587 ± 0.005 Å
• b: 5.476 ± 0.003 Å
• c: 15.006 ± 0.008 Å
• α: 90°
• β: 98.981 ± 0.007°
• γ: 90°
• Cell volume: 859.3 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No